[
  {
    "molid": "mol35714",
    "smiles": "Nc1ncc(Cc2cc3c(cc2Br)OCO3)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Cc2cc3c(cc2Br)OCO3)c(N)n1",
        "std_free_energy": -5.287161350250244,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1Cc1cc2c(cc1Br)OCO2",
        "std_free_energy": -4.353275299072266,
        "relative_population": 0.30614634497052745
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc(Cc2cc3c(cc2Br)OCO3)c(N)[nH+]1",
        "std_free_energy": -3.6042728424072266,
        "relative_population": 0.14475762361092268
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c(Cc2cc3c(cc2Br)OCO3)c[nH+]1",
        "std_free_energy": -3.9627106189727783,
        "relative_population": 0.2071614744684235
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncc(Cc2cc3c(cc2Br)OCO3)c([NH3+])n1",
        "std_free_energy": -4.463831424713135,
        "relative_population": 0.3419345569501265
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1100001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]